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Sennoside B

CAT: 0127-BUP00060-02Size: 50 mgDry Ice: NoHazardous: No
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CAS Number
128-57-4
Purity
=90%
Smiles
O=C1C=2C([C@@](C=3C1=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=CC3)([C@@]5(C=6C(C(=O)C=7C5=CC=CC7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)=C(O)C=C(C(O)=O)C6)[H])[H])=CC(C(O)=O)=CC2O

Chemical Information

Sennoside B

Sennoside B is a member of the class of sennosides that is (9R,9'S)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid which is substituted by hydroxy groups at positions 4 and 4', by beta-D-glucopyranosyloxy groups at positions 5 and 5', and by oxo groups at positions 10 and 10'. It is an oxo dicarboxylic acid and a member of sennosides.

CAS Number128-57-4
PubChem CID91440
IUPAC Name(9S)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
Molecular FormulaC42H38O20
Molecular Weight862.7
XLogP1.2
Topological Polar Surface Area348
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count20
Rotatable Bond Count9
Heavy Atom Count62
Formal Charge0
Complexity1550
SMILES
C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O
InChI
InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
InChIKey
IPQVTOJGNYVQEO-AIFLABODSA-N
Chemical Structure
2D Structure
2D structure of Sennoside B
CAS: 128-57-4
CID: 91440
Formula: C42H38O20
MW: 862.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight862.7
XLogP31.2
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count20
Rotatable Bond Count9
Exact Mass862.19564360
Monoisotopic Mass862.19564360
Topological Polar Surface Area348 Ų
Heavy Atom Count62
Formal Charge0
Complexity1550
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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